ChemSpider 2D Image | 2312 | C14H26O2

2312

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID8503

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

141-16-2 [RN]
205-463-4 [EINECS]
2312
3,7-Dimethyl-6-octen-1-yl butyrate
3,7-Dimethyl-6-octen-1-ylbutyrat [German] [ACD/IUPAC Name]
3,7-dimethyloct-6-en-1-yl butanoate
3,7-Dimethyloct-6-en-1-yl butyrate [ACD/IUPAC Name]
3VO2Y1&3UY1&1 [WLN]
Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester [ACD/Index Name]
Butyrate de 3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-24200 [DBID]
BRN 1707201 [DBID]
FEMA No. 2312 [DBID]
FEMA No. 2982 [DBID]
NSC 46147 [DBID]
NSC46147 [DBID]
W231207_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1501 (estimated with error: 47) NIST Spectra mainlib_57665, replib_109746, replib_374096
      1503 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 280 C; CAS no: 141162; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R.; Kaul, P.N.; Syamasundar, K.V.; Ramesh, S., Water soluble fractions of rose scented geranium (Pelargonium species) essential oil, Bioresour. Technol., 84, 2002, 243-246., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Rao, B.R.R.; Kaul, P.N.; Mallavarapu, G.R.; Ramesh, S., First observation of little leaf disease and its impact on the yield and composition of the essential oil of rose-scented geranium (Pelargonium sp.), Flavour Fragr. J., 15, 2000, 137-140., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rajeswara Rao, B.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Ind. Crops Prod., 16, 2002, 133-144., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rao B.R.R., Biomass yield, essential oil yield and essential oil composition of rose-scented geranium (Pelargonium species) as influenced by row spacings and intercropping with cornmint (Mentha arvensis L.f. piperascens Malinv. ex Holmes), Industrial Crops and Products, 16, 2002, 133-144., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rao, B.R.R.; Sastry, K.P.; Saleem, S.M.; Rao, E.V.S.P.; Syamasundar, K.V.; Ramesh, S., Volatile flower oils of three genotypes of rose-scented geranium (Pelargonium sp.), Flavour Fragr. J., 15, 2000, 105-107.) NIST Spectra nist ri
      1506 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jain, N.; Aggarwal, K.K.; Syamasundar, K.V.; Srivastava, S.K.; Kumar, S., Essential oil composition of geranium (Pelargonium sp.) from the plains of Northern India, Flavour Fragr. J., 16, 2001, 44-46.) NIST Spectra nist ri
      1532 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 1 min; CAS no: 141162; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Zekavat, B.; Sereshti, H., Characterization of essential oil components of Iranian geranium oil using gas chromatography-mass spectrometry combined with chemometric resolution techniques, J. Chromatogr. A, 1114, 2006, 154-163.) NIST Spectra nist ri
      1529 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 141162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; CAS no: 141162; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 26, 1998, 637-645., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 141162; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 141162; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989.) NIST Spectra nist ri
      1809 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 141162; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri
      1811 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 141162; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1513 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 141162; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 141162; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cherchi, G.; Deidda, D.; de Gioannis, B.; Marongiu, B.; Pompei, R.; Porcedda, S., Extraction of Santolina insularis essential oil by supercritical carbon dioxide: influence of some process parameters and biological activity, Flavour Fragr. J., 16, 2001, 35-43.) NIST Spectra nist ri
      1536 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 141162; Active phase: DB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sonboli, A.; Kanani, M.R.; Yousefzadi, M.; Mojarrad, M., Biological activity and composition of the essential oil of Tetrataenium nephrophyllum (Apiaceae) from Iran, Natural Product Communications, 2(12), 2007, 1249-1252.) NIST Spectra nist ri
      1511 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 141162; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 141162; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1506 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gupta, R.; Mallavarapu, G.R.; Banerjee, S.; Kumar, S., Characteristics of an isomenthone-rich somaclonal mutant isolated in a geraniol-rich rose-scented geranium accession of Pelargonium graveolens, Flavour Fragr. J., 16, 2001, 319-324.) NIST Spectra nist ri
      1529 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 141162; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Farah, A.; Afifi, A.; Fechtal, M.; Chhen, A.; Satrani, B.; Talbi, M.; Chaouch, A., Fractional distillation effect on the chemical composition of Moroccan myrtle (Myrtus communis L.) essential oils, Flavour Fragr. J., 21, 2006, 351-354.) NIST Spectra nist ri
      1532 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min) =>2C/min =>90C=>15C/min =>240C(4min); CAS no: 141162; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., .alpha.-Pinene chemotype of leaf (needle) essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 16(1), 2005, 53-60., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min)=>2C/min =>90C=>15C/min=> 240C(4min); CAS no: 141162; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., Chemical composition of unripe and ripe berry essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 15(4), 2004, 57-63.) NIST Spectra nist ri
      1530 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; Start time: 4 min; CAS no: 141162; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Salehi, P.; Sefidkon, F.; Bazzaz Tolami, L.; Sonboli, A., Essential oil composition of Salvia palaestina Benth. from Iran, Flavour Fragr. J., 20, 2005, 525-527.) NIST Spectra nist ri
      1786 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 190 C; End time: 15 min; Start time: 2 min; CAS no: 141162; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Babu, K.G.D.; Kaul, V.K., Variation in essential oil composition of rose-scented geranium (Pelargonium sp.) distilled by different distillation techniques, Flavour Fragr. J., 20, 2005, 222-231., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 141162; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1765 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 141162; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
    • Retention Index (Linear):

      1506 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 141162; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of 'kewda' (Pandanus odoratissimus) from India, Flavour Fragr. J., 19, 2004, 434-436.) NIST Spectra nist ri
      1530 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 8 min; CAS no: 141162; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153.) NIST Spectra nist ri
      1531 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; CAS no: 141162; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.A.; Marriott, P.J., Comprehensive two-dimensional gas chromatography-mass spectrometry analysis of Pelargonium graveolens essential oil using rapid scanning quadrupole mass spectrometry, Analyst, 128, 2003, 879-883., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 250 C; Start time: 6 min; CAS no: 141162; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.; Marriott, P.; Zappia, G.; Mondello, L.; Dugo, G., Interactive use of linear retention indices on polar and apolar columns with an MS-Library for reliable characterization of Australian tea tree and other Melaleuca sp. oils, J. Essent. Oil Res., 15(5), 2003, 305-312.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 294.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 92.8±19.9 °C
Index of Refraction: 1.446
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2163.13
ACD/KOC (pH 5.5): 8488.86
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2163.13
ACD/KOC (pH 7.4): 8488.86
Polar Surface Area: 26 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 256.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00826  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5878
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5992 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-003  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.185E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -0.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6361
   Biowin6 (MITI Non-Linear Model):   0.7351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6062
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.13 Pa (0.00851 mm Hg)
  Log Koa (Koawin est  ): 6.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  5.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.55E-005 
       Mackay model           :  0.000211 
       Octanol/air (Koa) model:  4.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7596 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2154
      Log Koc:  3.333 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.317E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.863  days   
  Kb Half-Life at pH 7:       4.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.568 (BCF = 3699)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.174  hours
    Half-Life from Model Lake :      149.9  hours   (6.244 days)

 Removal In Wastewater Treatment:
    Total removal:              89.49  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    85.89  percent
    Total to Air:                2.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0525          0.514        1000       
   Water     9.93            360          1000       
   Soil      56.1            720          1000       
   Sediment  33.9            3.24e+003    0          
     Persistence Time: 616 hr




                    

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